**CHM 631: Electronic Structure**** ****(4)**

**Prerequisites: **CHM 633

Review of quantum chemistry – Molecular Schrodinger equation, Born-Oppenheimer approximation, variational principle, many-electron wavefunctions, Hartree-Fock theory and electron correlation.

Some early density-functional theories– Thomas-Fermi model, Slater approximation of Hartree-Fock.

Modern Density-functional theory – Introduction to functionals and functional calculus, Hohenberg-Kohn theorems, Kohn-Sham approach, meaning and utility of the Kohn-Sham orbitals and eigenvalues, approximate exchange-correlation functions.

Practical DFT – Introduction to basis sets – localized and periodic basis sets, all-electron versus pseudopotential approximations, self-consistent methods to solve the Kohn-Sham equations. Hellmann-Feynman theorem and computation of forces, computation of electronic and structural properties.

Introduction to a DFT code and some simple examples and case-studies

*Suggested Readings *:

- W. Koch and M. Holthausen,
*A chemist’s guide to density-functional theory*. - A. Szabo and N. S. Ostlund.,
*Modern Quantum Chemistry*. - R. Martin,
*Electronic Structure.*R.G. Parr and W. Yang,*Density-functional theory of Atoms and Molecules.*

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